LAMMPS (22 Sep 2017)
  using 1 OpenMP thread(s) per MPI task
units       lj
dimension   3
boundary    p p p
atom_style  atomic

# truncated and shifted LJ potential
pair_style  lj/cut 2.5
pair_modify shift yes
read_data   data.halfhalf
  orthogonal box = (0 0 0) to (12.8152 12.8152 34)
  1 by 1 by 4 MPI processor grid
  reading atoms ...
  5120 atoms
  reading velocities ...
  5120 velocities
pair_coeff  1 1 1.0 1.0 2.5
mass        1 1.0

# simulation parameters
neighbor	0.6 bin
timestep	0.004
run_style 	verlet

velocity all create 0.8 1 mom yes rot yes
fix ensemble all npt temp 0.8 0.8 4.0 z 2.185 2.185 8.0
fix 100 all momentum 100 linear 1 1 1

# harmonic rho_k bias-field
#                 nx ny nz k     a
fix bias all rhok 16 0  0  4.0   26.00

# output                                U_bias rho_k_RE  rho_k_IM |rho_k|
thermo_style custom step temp pzz pe lz f_bias f_bias[1] f_bias[2] f_bias[3]
thermo 50
dump dumpXYZ all xyz 500 traj.xyz

# NOTE: run reduced for demonstration purposes
# run 50000
run 5000
Neighbor list info ...
  update every 1 steps, delay 10 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 3.1
  ghost atom cutoff = 3.1
  binsize = 1.55, bins = 9 9 22
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/3d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 4.023 | 4.027 | 4.03 Mbytes
Step Temp Pzz PotEng Lz f_bias f_bias[1] f_bias[2] f_bias[3] 
       0          0.8    5.1872229   -4.8361269           34    152.02869    34.711006  -0.72709593     34.71862 
      50    1.0819371    3.9250728   -5.2655842     34.02563   0.51385908    26.505979    0.2187864    26.506882 
     100    1.1182271    3.5397251   -5.3331401    34.100753    2.1059904    27.025883  -0.12127124    27.026156 
     150    1.1121434    3.7845571   -5.3440494    34.213993    1.7206575    26.894862   -1.3261751    26.927539 
     200    1.1446439    3.4114364   -5.4199119    34.358914     2.383615    27.054401   -1.4211151    27.091699 
     250    1.1115073    3.5603047   -5.3988013    34.517397   0.60819391     26.51404   -1.4089688     26.55145 
     300    1.0828478    3.7411116   -5.3842818    34.673948   0.73987465    26.528178    -2.062382    26.608225 
     350    1.0342597    3.9206217   -5.3384367    34.825105   0.99965014    26.657737   -1.6211152    26.706983 
     400    1.0064356    3.9929044    -5.324003     34.97579   0.41927007    26.402623   -1.7087432    26.457859 
     450   0.96799277    4.2764255   -5.2947175    35.133839   0.77739461    26.503753   -2.5217998    26.623456 
     500   0.94691076    4.1007962   -5.2922124    35.301893   0.17015805    26.212252   -2.0421698    26.291683 
     550   0.93675297    3.7404088   -5.3056917    35.474301   0.56247039    26.335926    -3.205722    26.530316 
     600   0.92707577    3.5439822   -5.3176094    35.641282   0.04054693    25.679461   -3.0301039    25.857615 
     650   0.91828226    3.1833648   -5.3278237    35.794766    0.8427054      26.4003   -3.6331211    26.649117 
     700    0.9084826    2.8374306   -5.3327944    35.928138    1.5635222    26.605971   -3.8575939    26.884173 
     750   0.91219559      2.46172   -5.3548299    36.039156    6.3772911    27.350725   -4.8971146    27.785678 
     800   0.90000337    2.2187716   -5.3499181    36.126451    4.9080838    27.085156   -5.1291678    27.566538 
     850    0.9003432    1.8634244   -5.3614648    36.189019 0.0081092188    25.497333   -5.4038153    26.063676 
     900   0.89741573    1.5697398   -5.3660799    36.226074  0.011155479    25.312724   -6.2574069    26.074684 
     950   0.88871454    1.4427205   -5.3604669    36.237407    0.3287078    25.659237    -6.232896    26.405406 
    1000   0.88606353    1.3088636   -5.3626576    36.226015   0.30068168    24.554896   -7.2832017    25.612262 
    1050   0.88527541    1.3194263   -5.3666773     36.19311   0.10646314    24.514921   -7.9419424     25.76928 
    1100   0.87522001    1.2852124   -5.3556811    36.143056   0.13675329    24.865981    -8.446822    26.261489 
    1150    0.8805978     1.246973   -5.3671716      36.0781 0.00043275463    24.187039   -9.4985495     25.98529 
    1200   0.85711495     1.376588   -5.3346243    36.002427   0.47623639    23.691349   -9.4648541    25.512026 
    1250   0.88116805    1.3562001   -5.3731036    35.919289   0.32797055    23.322103    -10.54448    25.595049 
    1300   0.87178482    1.5046564   -5.3610798    35.831278   0.17704849    24.190231   -10.314689     26.29753 
    1350   0.87022621    1.6830825   -5.3603618    35.743318 0.0052854997    23.731157   -10.747465    26.051408 
    1400   0.89019669    1.6144812   -5.3921986    35.659687    1.4152796      22.8393   -10.551347    25.158787 
    1450   0.88852819    1.7587964   -5.3918592    35.580319   0.63560961    23.599033      -12.195    26.563742 
    1500   0.89029085    1.8772498   -5.3966098    35.509232   0.20895386    23.055083   -12.703366    26.323229 
    1550   0.88639722    2.2284824   -5.3933288    35.449043   0.44413965    22.448774   -12.156068    25.528757 
    1600   0.88816451    2.2167704   -5.3994757    35.401661   0.12210235    23.108351    -12.44643    26.247085 
    1650   0.89154791    2.3397824   -5.4086923    35.365815    0.4820208    23.090699   -12.984179    26.490928 
    1700   0.88518032    2.5351236   -5.4041601    35.343757  0.080806002    22.749825    -12.99762    26.201005 
    1750   0.86848721    2.5527491   -5.3851928    35.336433  0.045102165    22.357111   -13.564328     26.15017 
    1800   0.88501061    2.5215825   -5.4169341    35.340849   0.27488483    22.086584   -14.408273    26.370732 
    1850    0.8716061    2.5809558   -5.4045854    35.355038  0.042909785    21.270956   -14.695278    25.853525 
    1900   0.85672517    2.4836326   -5.3902797    35.375469   0.72877764    21.639909   -15.474764    26.603646 
    1950   0.85133731    2.3141629   -5.3902573    35.398523 0.0016908803    21.106617   -15.132733    25.970924 
    2000   0.86152109    2.1562002   -5.4132601    35.419851     0.371016    21.325237   -15.614625    26.430706 
    2050   0.86243551     2.019931   -5.4220349    35.436069  0.017935421      20.4131   -16.255418    26.094698 
    2100   0.87417672    1.8083823   -5.4464117    35.445091   0.18429432     19.75625   -17.365705    26.303558 
    2150   0.85872128    1.7608768   -5.4293103     35.44341   0.91209166    20.149648   -17.480387    26.675312 
    2200   0.86615373    1.8372778   -5.4458315    35.430616   0.10151993    18.559234   -17.885469      25.7747 
    2250   0.85053605    1.7198437   -5.4272104    35.408688   0.96154548    17.200861   -18.562206    25.306622 
    2300   0.85400281    1.7939644   -5.4364682    35.377708   0.12283263    18.759325   -18.358539    26.247823 
    2350   0.85495278    1.5856029   -5.4417321    35.337987   0.20564329    18.967923   -18.248149    26.320658 
    2400   0.84606771    1.7782708   -5.4315646    35.287411   0.10063977    19.185527   -17.878215    26.224321 
    2450   0.85210051    1.8190391   -5.4432116    35.232321   0.69988647    19.268861   -18.325448     26.59156 
    2500   0.85304715    1.7466204   -5.4470889    35.175245 0.0048314937     18.09176    -18.74157     26.04915 
    2550   0.85401123    1.8601945   -5.4509309    35.115748   0.99467901    17.170045   -18.574587    25.294777 
    2600   0.85778606     1.974012   -5.4586742    35.058013 0.0026599702    17.438966   -19.333395    26.036469 
    2650    0.8521239    2.0606329   -5.4526006    35.003616  0.091056354     17.16363   -19.244738    25.786627 
    2700   0.85918482    2.0766792   -5.4658947    34.954171   0.89590606     15.77108   -19.822153    25.330707 
    2750   0.85786577     2.225549   -5.4667773    34.911468   0.26577575    15.769018   -21.128817    26.364538 
    2800   0.86764664    2.2325018   -5.4849414    34.877604   0.47167555    14.950515   -20.675229    25.514369 
    2850   0.85209564    2.3434319    -5.465734    34.852715    2.7350296     13.51553   -20.829996    24.830592 
    2900   0.85757283    2.3512971   -5.4786051    34.836138   0.14816492     14.06033   -21.545946    25.727819 
    2950   0.86098926    2.3480431   -5.4890615    34.826408   0.26401534    13.381395   -22.714827    26.363329 
    3000   0.85413421    2.3243973   -5.4844129    34.823242  0.024244334    12.739486   -22.538687    25.889899 
    3050   0.85015323    2.5479266   -5.4844303    34.825228    0.4463147    12.990582   -21.975063    25.527605 
    3100    0.8530523    2.3643505    -5.495343    34.834883   0.12144265    12.844293   -22.321989    25.753583 
    3150   0.85098478    2.2521299   -5.4990526    34.848419   0.33194916    12.747856   -23.126671      26.4074 
    3200   0.84391449    2.2650057    -5.495222    34.862626  0.031888328    12.788845   -22.782174     26.12627 
    3250   0.84807155    2.1715388   -5.5080873    34.877548  0.082426694    13.316219    -22.09441    25.796989 
    3300   0.83028242     2.242889   -5.4878846     34.89175    1.1334975    14.326678   -22.593363    26.752827 
    3350   0.82924001    2.0324002   -5.4924558    34.903232   0.35473989    14.354166   -22.181868    26.421153 
    3400   0.83032841    2.0003371   -5.4997142    34.908733  0.041677437    14.528378   -21.735998    26.144356 
    3450   0.82908891    1.8683902   -5.5029185    34.907936   0.02365857    15.069507   -21.053887    25.891237 
    3500   0.82842914    1.9165344   -5.5064218    34.898681   0.17663531     15.27043   -20.674834    25.702817 
    3550   0.82735822      1.98221   -5.5088197     34.88272    1.5607134    14.915228   -20.208431    25.116622 
    3600   0.82642915    1.8422766   -5.5110752      34.8611    1.1861112    15.312314   -20.051953    25.229899 
    3650   0.82556781    1.9351408   -5.5130349    34.833406     1.018872    16.152478   -19.454871    25.286252 
    3700   0.82360651    1.9791184   -5.5128431    34.802021   0.14080727    16.907104   -19.401616    25.734663 
    3750   0.83017793    1.9855734   -5.5253254    34.768644   0.15311334    16.969506   -19.331958    25.723311 
    3800   0.82362926    2.1029656   -5.5179624    34.734178   0.10807487    17.892584   -18.542426     25.76754 
    3850   0.82313508    2.0781681   -5.5196175     34.70093   0.13343085    19.072706    -17.28778    25.741707 
    3900   0.83643385    2.0570262   -5.5421224    34.669761 0.00022792038    19.551677     -17.1548    26.010675 
    3950   0.82346174    2.0842322   -5.5252757    34.640849 0.0093759386    20.892792   -15.590263    26.068469 
    4000   0.83485868    2.1196669   -5.5451736    34.612396   0.31198053    21.630258   -15.126984    26.394956 
    4050   0.82729429    2.2033274   -5.5365945    34.585721   0.53752252    21.283533   -14.011497    25.481578 
    4100   0.82040242    2.1757309   -5.5292269    34.562271   0.36031984    22.047609   -12.961927    25.575548 
    4150   0.81932521     2.285666   -5.5307807    34.542102   0.84343149    22.486289    -11.70555    25.350604 
    4200   0.83819319     2.231174   -5.5625532    34.526447   0.47190752    23.311855    -12.57189    26.485751 
    4250   0.82542274    2.1874789   -5.5472057    34.513795   0.70518398    23.411553   -12.614639    26.593795 
    4300   0.81971158     2.241167   -5.5424504    34.503969   0.26707612    23.089805   -12.727793    26.365429 
    4350   0.83255377    2.1295532   -5.5657895    34.496326  0.072548591    23.003138    -12.52181    26.190458 
    4400    0.8128474    2.3327845   -5.5402264    34.490126 0.0013023434    23.020811   -12.029795    25.974482 
    4450   0.82013491    2.3069915   -5.5554953    34.488039  0.041123896    23.632908   -11.178674    26.143394 
    4500   0.81411544    2.2247193   -5.5509183    34.488014   0.54440601    23.010678   -10.938506    25.478269 
    4550   0.82814624    2.1142779   -5.5763482    34.487885    0.1518945    23.696817   -11.351972    26.275585 
    4600   0.82929492     2.090881   -5.5823492    34.486698 0.0045520899    23.538527   -10.929741    25.952292 
    4650   0.81061417    1.9818043   -5.5584018    34.484038  0.012526806    23.993543   -10.219174    26.079142 
    4700   0.81816105    1.9605811   -5.5735005    34.476764    1.2079835    25.151166   -9.1888856    26.777169 
    4750   0.81657042    2.0064313   -5.5744795    34.465784    1.2045017    25.487486   -8.2063886    26.776048 
    4800   0.81789335    2.0838696   -5.5796632    34.451996   0.27642542    24.647157    -7.023095     25.62823 
    4850   0.80649339    1.9892413   -5.5654796    34.436067  0.024697945     25.09823   -6.3492244    25.888874 
    4900   0.81673441    2.0125635   -5.5835037    34.416236 0.0011188576    25.446818   -5.2182483    25.976348 
    4950   0.82250033    1.9770391   -5.5946082    34.394723   0.72696707     26.37002   -3.5122842    26.602896 
    5000   0.80762758     2.075517   -5.5746076    34.371696   0.12796344    26.102184   -2.8094827    26.252946 
Loop time of 10.3394 on 4 procs for 5000 steps with 5120 atoms

Performance: 167127.370 tau/day, 483.586 timesteps/s
99.0% CPU use with 4 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 5.029      | 6.0128     | 7.1918     |  35.0 | 58.15
Neigh   | 0.65673    | 0.75825    | 0.88597    |  10.3 |  7.33
Comm    | 0.43982    | 1.5284     | 2.4112     |  60.5 | 14.78
Output  | 0.022835   | 0.023039   | 0.023453   |   0.2 |  0.22
Modify  | 1.7294     | 1.9472     | 2.5687     |  25.7 | 18.83
Other   |            | 0.06978    |            |       |  0.67

Nlocal:    1280 ave 1404 max 1214 min
Histogram: 2 0 0 1 0 0 0 0 0 1
Nghost:    3521.25 ave 3581 max 3426 min
Histogram: 1 0 0 0 0 0 1 1 0 1
Neighs:    73872.2 ave 87973 max 64161 min
Histogram: 1 1 0 0 1 0 0 0 0 1

Total # of neighbors = 295489
Ave neighs/atom = 57.7127
Neighbor list builds = 278
Dangerous builds = 0

Please see the log.cite file for references relevant to this simulation

Total wall time: 0:00:10
